| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3974422
Max Phase: Preclinical
Molecular Formula: C23H32FN3O7S
Molecular Weight: 513.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@](O)(CNS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OC2CCCC2)c1
Standard InChI: InChI=1S/C23H32FN3O7S/c1-2-23(30,17-8-9-19(24)20(14-17)34-18-6-3-4-7-18)15-25-35(31,32)13-5-12-33-16-27-11-10-21(28)26-22(27)29/h8-11,14,18,25,30H,2-7,12-13,15-16H2,1H3,(H,26,28,29)/t23-/m1/s1
Standard InChI Key: GIVNPBXDAPTZBY-HSZRJFAPSA-N
Associated Targets(Human)
dUTP pyrophosphatase 446 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 513.59 | Molecular Weight (Monoisotopic): 513.1945 | AlogP: 1.58 | #Rotatable Bonds: 13 |
| Polar Surface Area: 139.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.16 | CX Basic pKa: | CX LogP: 1.40 | CX LogD: 1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: -0.74 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):